4-(3-but-2-enoyloxypropoxy)benzoic acid

C14H16O5 — CID 57190413

IUPAC4-(3-but-2-enoyloxypropoxy)benzoic acid
SMILESCC=CC(=O)OCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16O5/c1-2-4-13(15)19-10-3-9-18-12-7-5-11(6-8-12)14(16)17/h2,4-8H,3,9-10H2,1H3,(H,16,17)
InChIKeyADYGGULAMYZIHW-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.27
Rot. Bonds7

About 4-(3-but-2-enoyloxypropoxy)benzoic acid

4-(3-but-2-enoyloxypropoxy)benzoic acid (PubChem CID 57190413) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(3-but-2-enoyloxypropoxy)benzoic acid.

Molecular Properties

Compound Name4-(3-but-2-enoyloxypropoxy)benzoic acid
PubChem CID57190413
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name4-(3-but-2-enoyloxypropoxy)benzoic acid
SMILESCC=CC(=O)OCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16O5/c1-2-4-13(15)19-10-3-9-18-12-7-5-11(6-8-12)14(16)17/h2,4-8H,3,9-10H2,1H3,(H,16,17)
InChIKeyADYGGULAMYZIHW-UHFFFAOYSA-N
XLogP2.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid
CID 174567210
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
CID 55179745
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-(2-but-2-enoyloxyethoxy)benzenesulfinate
CID 174520207
4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
CID 70364014
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
4-(4-pent-4-enoxyphenyl)benzoic acid
CID 19419405
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate
CID 141437228
6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate
CID 168867072

Frequently Asked Questions

What is the IUPAC name of 4-(3-but-2-enoyloxypropoxy)benzoic acid?
The IUPAC name of 4-(3-but-2-enoyloxypropoxy)benzoic acid (CID 57190413) is 4-(3-but-2-enoyloxypropoxy)benzoic acid.
What is the SMILES notation for 4-(3-but-2-enoyloxypropoxy)benzoic acid?
The canonical SMILES for 4-(3-but-2-enoyloxypropoxy)benzoic acid is CC=CC(=O)OCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-but-2-enoyloxypropoxy)benzoic acid?
The InChIKey is ADYGGULAMYZIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-4-13(15)19-10-3-9-18-12-7-5-11(6-8-12)14(16)17/h2,4-8H,3,9-10H2,1H3,(H,16,17).
What are the key properties of 4-(3-but-2-enoyloxypropoxy)benzoic acid?
4-(3-but-2-enoyloxypropoxy)benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-2-enoyloxypropoxy)benzoic acid is sourced from PubChem (CID 57190413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).